N,N-bis(4-tert-butylphenyl)-16-(2-methylphenyl)-13-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-4-amine

C69H58BN3S — CID 174127888

About N,N-bis(4-tert-butylphenyl)-16-(2-methylphenyl)-13-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-4-amine

N,N-bis(4-tert-butylphenyl)-16-(2-methylphenyl)-13-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-4-amine (PubChem CID 174127888) has the molecular formula C69H58BN3S and a molecular weight of 972.12 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-16-(2-methylphenyl)-13-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-4-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-16-(2-methylphenyl)-13-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-4-amine
• PubChem CID: 174127888
• Molecular Formula: C69H58BN3S
• Molecular Weight: 972.12 g/mol
• Exact Mass: 971.44
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-16-(2-methylphenyl)-13-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-4-amine
• SMILES: Cc1ccccc1N1c2cc(-c3ccccc3)ccc2B2c3c1cc1sc4ccccc4c1c3-c1cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc1N2c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C69H58BN3S/c1-45-18-14-16-24-59(45)72-61-42-49(47-21-12-9-13-22-47)28-40-58(61)70-67-62(72)44-64-65(56-23-15-17-25-63(56)74-64)66(67)57-43-55(39-41-60(57)73(70)54-33-26-48(27-34-54)46-19-10-8-11-20-46)71(52-35-29-50(30-36-52)68(2,3)4)53-37-31-51(32-38-53)69(5,6)7/h8-44H,1-7H3
• InChIKey: OKWNJGAJASGVNG-UHFFFAOYSA-N
• XLogP: 18.47
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.12
LogP ≤ 5	18.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-16-(2-methylphenyl)-13-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-4-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-16-(2-methylphenyl)-13-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-4-amine (CID 174127888) is N,N-bis(4-tert-butylphenyl)-16-(2-methylphenyl)-13-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-4-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-16-(2-methylphenyl)-13-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-4-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-16-(2-methylphenyl)-13-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-4-amine is Cc1ccccc1N1c2cc(-c3ccccc3)ccc2B2c3c1cc1sc4ccccc4c1c3-c1cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc1N2c1ccc(-c2ccccc2)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-16-(2-methylphenyl)-13-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-4-amine?

The InChIKey is OKWNJGAJASGVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H58BN3S/c1-45-18-14-16-24-59(45)72-61-42-49(47-21-12-9-13-22-47)28-40-58(61)70-67-62(72)44-64-65(56-23-15-17-25-63(56)74-64)66(67)57-43-55(39-41-60(57)73(70)54-33-26-48(27-34-54)46-19-10-8-11-20-46)71(52-35-29-50(30-36-52)68(2,3)4)53-37-31-51(32-38-53)69(5,6)7/h8-44H,1-7H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-16-(2-methylphenyl)-13-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-4-amine?

N,N-bis(4-tert-butylphenyl)-16-(2-methylphenyl)-13-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-4-amine has a molecular weight of 972.12 g/mol, XLogP of 18.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-16-(2-methylphenyl)-13-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-4-amine is sourced from PubChem (CID 174127888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).